MMsINC Database Search


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MMsINC code: MMs01340058

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C\C(=C\c2cc(Oc3ccccc3)ccc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C22H16O3/c23-22-17(15-24-21-12-5-4-11-20(21)22)13-16-7-6-10-19(14-16)25-18-8-2-1-3-9-18/h1-14H,15H2/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.334 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.95503	SlogP: 5.1376	Reactive groups: 1

Topological Properties
Globularity: 0.100039	Sterimol/B1: 2.9252	Sterimol/B2: 3.10577	Sterimol/B3: 4.74241
Sterimol/B4: 8.80562	Sterimol/L: 12.7375

Surface and Volume Properties
Accessible surface: 552.168	Positive charged surface: 316.53	Negative charged surface: 235.638	Volume: 319.125
Hydrophobic surface: 511.496	Hydrophilic surface: 40.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.